Theoretical Characterization of C 3 H and C 5 H and Their Anions

11 pags., 4 figs., 5 tabs.

Detalles Bibliográficos
Autores: Bennedjai, S.C., Hammoutène, D., Senent, María Luisa
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2019
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/208721
Acceso en línea:http://hdl.handle.net/10261/208721
Access Level:acceso abierto
Palabra clave:Astrochemistry
Catalogues
ISM: abundances
ISM: molecules
Molecular data
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spelling Theoretical Characterization of C 3 H and C 5 H and Their AnionsBennedjai, S.C.Hammoutène, D.Senent, María LuisaAstrochemistryCataloguesISM: abundancesISM: moleculesMolecular data11 pags., 4 figs., 5 tabs.Highly correlated ab initio calculations are employed for the structural and spectroscopic characterization of small odd chains of type C H, considering neutral forms, cations, and giving special attention to the anions. This work confirms the stability of the linear carbon chains and carbon clusters containing three-body rings. The smallest species, C H, displays three stable structures, whereas C H possesses at least 8 neutral isomers and 11 and 10 isomers with a negative or a positive charge. The equilibrium geometries, which can be candidates for laboratory and astrophysical detection, are studied using the RCCSD(T)-F12 and MRCI/CASSCF levels of theory, specifying properties for various electronic states. Four different stable isomers are confirmed for the C H anion. They are two rings and two chains, all showing singlet ground electronic states. The viability of the triplet linear form of C H ((X Σ )) postulated in previous works, is not confirmed because it appears to be really dependent on the electron correlation energy denoting instability. A quasi-linear singlet (C (X A′)) represents a secondary minimum. Electronic state crossing occurs close to the linear structure where spin-orbit effects are negligible. The most stable structure of C H is a three-carbon cycle in which rotational constants have been determined to be A = 35479.86 MHz, B = 3618.29 MHz, and C = 3280.10 MHz. Its dipole moment is relatively large (6.4086 D).This research was supported by the FIS2016-76418-P project of the MINECO, Spain. The authors acknowledge the COST Actions CM1401 “Our Astrochemical History” and CM1405 “Molim”. S.C.B. acknowledges la Post-Graduation de la Recherche Scientifique de l’ENS de Kouba (Algiers) for the S-124/2017 grantUniversity of Chicago PressMinisterio de Economía y Competitividad (España)European Cooperation in Science and TechnologyMinistère de l’Enseignement Supérieur et de la Recherche Scientifique (Algérie)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2020202020192020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/208721reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-76418-Phttp://dx.doi.org/10.3847/1538-4357/aafa76Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2087212026-05-22T06:33:51Z
dc.title.none.fl_str_mv Theoretical Characterization of C 3 H and C 5 H and Their Anions
title Theoretical Characterization of C 3 H and C 5 H and Their Anions
spellingShingle Theoretical Characterization of C 3 H and C 5 H and Their Anions
Bennedjai, S.C.
Astrochemistry
Catalogues
ISM: abundances
ISM: molecules
Molecular data
title_short Theoretical Characterization of C 3 H and C 5 H and Their Anions
title_full Theoretical Characterization of C 3 H and C 5 H and Their Anions
title_fullStr Theoretical Characterization of C 3 H and C 5 H and Their Anions
title_full_unstemmed Theoretical Characterization of C 3 H and C 5 H and Their Anions
title_sort Theoretical Characterization of C 3 H and C 5 H and Their Anions
dc.creator.none.fl_str_mv Bennedjai, S.C.
Hammoutène, D.
Senent, María Luisa
author Bennedjai, S.C.
author_facet Bennedjai, S.C.
Hammoutène, D.
Senent, María Luisa
author_role author
author2 Hammoutène, D.
Senent, María Luisa
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
European Cooperation in Science and Technology
Ministère de l’Enseignement Supérieur et de la Recherche Scientifique (Algérie)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Astrochemistry
Catalogues
ISM: abundances
ISM: molecules
Molecular data
topic Astrochemistry
Catalogues
ISM: abundances
ISM: molecules
Molecular data
description 11 pags., 4 figs., 5 tabs.
publishDate 2019
dc.date.none.fl_str_mv 2019
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/208721
url http://hdl.handle.net/10261/208721
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-76418-P
http://dx.doi.org/10.3847/1538-4357/aafa76
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv University of Chicago Press
publisher.none.fl_str_mv University of Chicago Press
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812455

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